CID 688021

621-01-2

Structural Information

Molecular Formula
C15H16N2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C
InChI
InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
InChIKey
ULNVBRUIKLYGDF-UHFFFAOYSA-N
Compound name
1,3-bis(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1711
Patents

256.10342 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11070 157.5
[M+Na]+ 279.09264 164.4
[M-H]- 255.09614 164.4
[M+NH4]+ 274.13724 174.6
[M+K]+ 295.06658 158.9
[M+H-H2O]+ 239.10068 150.0
[M+HCOO]- 301.10162 177.5
[M+CH3COO]- 315.11727 199.5
[M+Na-2H]- 277.07809 160.5
[M]+ 256.10287 157.1
[M]- 256.10397 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe